BDBM50028603 2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid::CHEMBL166915

SMILES: Nc1nc(N)c2nc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1

InChI Key: InChIKey=GMNLACQTNWJVHI-UHFFFAOYSA-N

Data: 1 KI  2 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50028603   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50028603 (2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-prop-2-yny...) Show SMILES Nc1nc(N)c2nc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1 Show InChI InChI=1S/C22H22N8O5/c1-2-9-30(11-13-10-25-19-17(26-13)18(23)28-22(24)29-19)14-5-3-12(4-6-14)20(33)27-15(21(34)35)7-8-16(31)32/h1,3-6,10,15H,7-9,11H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity against L1210 dihydrofolate reductase in rodent neoplastic cells				J Med Chem 25: 877-80 (1982) BindingDB Entry DOI: 10.7270/Q23F4Q6X
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Lactobacillus casei)	BDBM50028603 (2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-prop-2-yny...) Show SMILES Nc1nc(N)c2nc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1 Show InChI InChI=1S/C22H22N8O5/c1-2-9-30(11-13-10-25-19-17(26-13)18(23)28-22(24)29-19)14-5-3-12(4-6-14)20(33)27-15(21(34)35)7-8-16(31)32/h1,3-6,10,15H,7-9,11H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition of Dihydrofolate reductase activity against Lactobacillus casei enzyme				J Med Chem 25: 877-80 (1982) BindingDB Entry DOI: 10.7270/Q23F4Q6X
					More data for this Ligand-Target Pair				3D Structure (docked)
Thymidylate Synthase (TS) (Lactobacillus casei)	BDBM50028603 (2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-prop-2-yny...) Show SMILES Nc1nc(N)c2nc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1 Show InChI InChI=1S/C22H22N8O5/c1-2-9-30(11-13-10-25-19-17(26-13)18(23)28-22(24)29-19)14-5-3-12(4-6-14)20(33)27-15(21(34)35)7-8-16(31)32/h1,3-6,10,15H,7-9,11H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition of activity against Lactobacillus casei enzyme thymidylate synthase				J Med Chem 25: 877-80 (1982) BindingDB Entry DOI: 10.7270/Q23F4Q6X
					More data for this Ligand-Target Pair